N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C16H11N3O7 — CID 6900605

IUPACN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11N3O7/c20-16(9-1-2-12-13(3-9)24-7-23-12)18-17-6-10-4-14-15(26-8-25-14)5-11(10)19(21)22/h1-6H,7-8H2,(H,18,20)/b17-6+
InChIKeyXIXNERAJVDXYRG-UBKPWBPPSA-N
MW357.28 g/mol
LogP1.82
Rot. Bonds4

About N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6900605) has the molecular formula C16H11N3O7 and a molecular weight of 357.28 g/mol. Its IUPAC name is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6900605
Molecular FormulaC16H11N3O7
Molecular Weight357.28 g/mol
Exact Mass357.06
IUPAC NameN-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11N3O7/c20-16(9-1-2-12-13(3-9)24-7-23-12)18-17-6-10-4-14-15(26-8-25-14)5-11(10)19(21)22/h1-6H,7-8H2,(H,18,20)/b17-6+
InChIKeyXIXNERAJVDXYRG-UBKPWBPPSA-N
XLogP1.82
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

LASSBio-881
CID 135779789
N'-[2-(4-nitrophenyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 840764
2-(1,3-benzodioxol-5-yl)-N-[(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 1285782
N'-[(1Z)-1-(3-nitrophenyl)ethylidene]-1,3-benzodioxole-5-carbohydrazide
CID 5391614
N-[(E)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6883246
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-1,3-benzodioxole-5-carbohydrazide
CID 135426215
2-{(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl}quinazolin-4(3H)-one
CID 135592665
N'-(Benzo[d][1,3]dioxol-5-ylmethylene)benzo[d][1,3]dioxole-5-carbohydrazide
CID 9568251
N'-[3-(1,3-benzodioxol-5-yl)-1-methyl-2-propen-1-ylidene]-3-nitrobenzohydrazide
CID 5339694
N'-{(Z)-[5-(4-nitrophenyl)furan-2-yl]methylidene}-1,3-benzodioxole-5-carbohydrazide
CID 5497396
N'-[(E)-(2-nitrophenyl)methylidene]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 6883046

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6900605) is N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is XIXNERAJVDXYRG-UBKPWBPPSA-N. The full InChI is InChI=1S/C16H11N3O7/c20-16(9-1-2-12-13(3-9)24-7-23-12)18-17-6-10-4-14-15(26-8-25-14)5-11(10)19(21)22/h1-6H,7-8H2,(H,18,20)/b17-6+.
What are the key properties of N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 357.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6900605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).